methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate

C17H14FN3O3 — CID 78821428

IUPACmethyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2nnc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C17H14FN3O3/c1-23-17(22)12-3-2-4-14(9-12)19-10-15-20-21-16(24-15)11-5-7-13(18)8-6-11/h2-9,19H,10H2,1H3
InChIKeyRKQMPNQMXXDHEF-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate

methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate (PubChem CID 78821428) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
PubChem CID78821428
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Namemethyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2nnc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C17H14FN3O3/c1-23-17(22)12-3-2-4-14(9-12)19-10-15-20-21-16(24-15)11-5-7-13(18)8-6-11/h2-9,19H,10H2,1H3
InChIKeyRKQMPNQMXXDHEF-UHFFFAOYSA-N
XLogP3.27
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The IUPAC name of methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate (CID 78821428) is methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate is COC(=O)c1cccc(NCc2nnc(-c3ccc(F)cc3)o2)c1.
What is the InChIKey of methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The InChIKey is RKQMPNQMXXDHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-23-17(22)12-3-2-4-14(9-12)19-10-15-20-21-16(24-15)11-5-7-13(18)8-6-11/h2-9,19H,10H2,1H3.
What are the key properties of methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate has a molecular weight of 327.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate is sourced from PubChem (CID 78821428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).